Obtain a volumetric dataset loaded into a molecule

  • molid (int) – Molecule ID to query
  • dataindex (int) – Volumetric dataset index to obtain


Dataset, consisting of 4 lists:

1.) A 1-D list of the values at each point 2.) 3-tuple of int describing the x, y, z lengths. 3.) 3-tuple of float describing the position of the origin. 4.) 9-tuple of float describing the deltas for the x, y, and z axes).

Example usage for export to numpy:
>>> data, shape, origin, delta = molecule.get_volumetric(0,0)
>>> data = np.array(data)
>>> shape = np.array(shape)
>>> data = data.reshape(shape, order='F')
>>> delta = np.array(delta).reshape(3,3)
>>> delta /= shape-1